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| SMILES: | O1C(C(=O)NC(C(CC)C)C(=O)N2CCCC2C(=O)[O-])C1C(=O)NCCC |
| InChI: | InChI=1/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/p-1/t10-,11-,12-,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=41.6389 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.437 g/mol | logS: -2.87736 | SlogP: -1.4482 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.203152 | Sterimol/B1: 3.0819 | Sterimol/B2: 3.14043 | Sterimol/B3: 5.93805 | |||
| Sterimol/B4: 8.04756 | Sterimol/L: 14.2614 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.987 | Positive charged surface: 431.386 | Negative charged surface: 213.601 | Volume: 365.875 | |||
| Hydrophobic surface: 419.117 | Hydrophilic surface: 225.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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